MMsINC Database Search


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MMsINC code: MMs02347809

Type: Neutral
Formula: C₁₉H₁₈O₇

SMILES:

O1c2c(c(O)c(OC)c(OC)c2OC)C(=O)C=C1c1ccc(OC)cc1

InChI:

InChI=1/C19H18O7/c1-22-11-7-5-10(6-8-11)13-9-12(20)14-15(21)17(23-2)19(25-4)18(24-3)16(14)26-13/h5-9,21H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.797 kcal/mol

Physical Properties
Molecular Weight: 358.346 g/mol	logS: -4.38806	SlogP: 3.0428	Reactive groups: 1

Topological Properties
Globularity: 0.0294863	Sterimol/B1: 2.64917	Sterimol/B2: 3.77897	Sterimol/B3: 5.30274
Sterimol/B4: 5.5563	Sterimol/L: 18.2726

Surface and Volume Properties
Accessible surface: 581.162	Positive charged surface: 435.321	Negative charged surface: 145.841	Volume: 325.125
Hydrophobic surface: 477.315	Hydrophilic surface: 103.847

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.